ChemSpider 2D Image | 2,3-Dichloropropyl valerate | C8H14Cl2O2

2,3-Dichloropropyl valerate

  • Molecular FormulaC8H14Cl2O2
  • Average mass213.102 Da
  • Monoisotopic mass212.037079 Da
  • ChemSpider ID457818

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Propanol, 2,3-dichloro, pentanoate
2,3-Dichloropropyl pentanoate
2,3-Dichloropropyl valerate [ACD/IUPAC Name]
2,3-Dichlorpropylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, 2,3-dichloropropyl ester [ACD/Index Name]
Valérate de 2,3-dichloropropyle [French] [ACD/IUPAC Name]
88606-60-4 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 256.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 98.4±20.8 °C
Index of Refraction: 1.452
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.31
ACD/KOC (pH 5.5): 955.67
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.31
ACD/KOC (pH 7.4): 955.67
Polar Surface Area: 26 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 187.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0253  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.16
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.73 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-005  atm-m3/mole
   Group Method:   3.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -2.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.9003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8371  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6209
   Biowin6 (MITI Non-Linear Model):   0.4034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5454
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.31 Pa (0.0248 mm Hg)
  Log Koa (Koawin est  ): 5.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-007 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-005 
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  9.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0775 E-12 cm3/molecule-sec
      Half-Life =     2.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222
      Log Koc:  2.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.416E-002  L/mol-sec
  Kb Half-Life at pH 8:     234.845  days   
  Kb Half-Life at pH 7:       6.430  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.813 (BCF = 64.95)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2592  hours   (108 days)
    Half-Life from Model Lake : 2.839E+004  hours   (1183 days)

 Removal In Wastewater Treatment:
    Total removal:               8.63  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.03            63           1000       
   Water     21.5            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.591           3.24e+003    0          
     Persistence Time: 560 hr

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